2Q09

Crystal structure of Imidazolonepropionase from environmental sample with bound inhibitor 3-(2,5-Dioxo-imidazolidin-4-yl)-propionic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X12C
Synchrotron site	NSLS
Beamline	X12C
Temperature [K]	100
Detector technology	CCD
Collection date	2007-05-05
Detector	ADSC QUANTUM 210
Wavelength(s)	1.10000
Spacegroup name	P 32 2 1
Unit cell lengths	95.910, 95.910, 115.473
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	31.390 - 1.970
R-factor	0.194
Rwork	0.194
R-free	0.21400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2oof
RMSD bond length	0.006
RMSD bond angle	1.400
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.040
High resolution limit [Å]	1.970	1.970
Rmerge	0.064	0.390
Number of reflections	42963
<I/σ(I)>	19.7	18.2
Completeness [%]	97.3	82.5
Redundancy	17.7	5.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	294	1.8 M Tri-ammonium citrate, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 294K